USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 DAL HB1 : A 9 DAL CB : A 3 CYS SG :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 PRO C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB2 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 PRO C :(H bumps) USER MOD Set 1.1: A 4 HIS :FLIP no HE2:sc= -4.53! C(o=-9.5!,f=-7.9!) USER MOD Set 1.2: A 5 ASN :FLIP amide:sc= -3.33! C(o=-10!,f=-7.9!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -158:sc= -0.117 (180deg=-1.33!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.676 3.753 3.574 1.00 0.00 N ATOM 2 CA ALA A 1 21.847 4.562 2.636 1.00 0.00 C ATOM 3 C ALA A 1 20.519 3.852 2.394 1.00 0.00 C ATOM 4 O ALA A 1 19.472 4.296 2.865 1.00 0.00 O ATOM 5 CB ALA A 1 22.596 4.732 1.314 1.00 0.00 C ATOM 0 H1 ALA A 1 23.582 4.235 3.741 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.171 3.643 4.477 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.854 2.816 3.160 1.00 0.00 H new ATOM 0 HA ALA A 1 21.655 5.544 3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.991 5.323 0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.542 5.241 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.789 3.752 0.877 1.00 0.00 H new ATOM 13 N ALA A 2 20.570 2.748 1.656 1.00 0.00 N ATOM 14 CA ALA A 2 19.364 1.985 1.357 1.00 0.00 C ATOM 15 C ALA A 2 18.771 1.400 2.635 1.00 0.00 C ATOM 16 O ALA A 2 19.501 0.974 3.530 1.00 0.00 O ATOM 17 CB ALA A 2 19.690 0.855 0.379 1.00 0.00 C ATOM 0 H ALA A 2 21.426 2.364 1.257 1.00 0.00 H new ATOM 0 HA ALA A 2 18.634 2.656 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.784 0.290 0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.086 1.276 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.433 0.192 0.823 1.00 0.00 H new ATOM 23 N CYS A 3 17.444 1.382 2.713 1.00 0.00 N ATOM 24 CA CYS A 3 16.766 0.846 3.888 1.00 0.00 C ATOM 25 C CYS A 3 17.046 -0.645 4.034 1.00 0.00 C ATOM 26 O CYS A 3 17.257 -1.141 5.141 1.00 0.00 O ATOM 27 CB CYS A 3 15.258 1.071 3.769 1.00 0.00 C ATOM 28 SG CYS A 3 14.904 2.844 3.839 1.00 0.00 S ATOM 0 H CYS A 3 16.821 1.729 1.983 1.00 0.00 H new ATOM 0 HA CYS A 3 17.144 1.365 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.890 0.653 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.738 0.554 4.575 1.00 0.00 H new ATOM 33 N HIS A 4 17.046 -1.353 2.910 1.00 0.00 N ATOM 34 CA HIS A 4 17.301 -2.789 2.923 1.00 0.00 C ATOM 35 C HIS A 4 16.747 -3.423 4.196 1.00 0.00 C ATOM 36 O HIS A 4 17.279 -4.420 4.685 1.00 0.00 O ATOM 37 CB HIS A 4 18.806 -3.048 2.835 1.00 0.00 C ATOM 38 CG HIS A 4 19.433 -2.831 4.185 1.00 0.00 C ATOM 39 ND1 HIS A 4 19.912 -1.703 4.804 1.00 0.00 N flip ATOM 40 CD2 HIS A 4 19.630 -3.867 5.084 1.00 0.00 C flip ATOM 41 CE1 HIS A 4 20.399 -2.031 6.065 1.00 0.00 C flip ATOM 42 NE2 HIS A 4 20.205 -3.347 6.184 1.00 0.00 N flip ATOM 0 H HIS A 4 16.874 -0.960 1.985 1.00 0.00 H new ATOM 0 HA HIS A 4 16.802 -3.237 2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 4 18.991 -4.067 2.496 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.258 -2.381 2.101 1.00 0.00 H new ATOM 0 HD1 HIS A 4 19.911 -0.766 4.400 1.00 0.00 H new ATOM 0 HD2 HIS A 4 19.369 -4.904 4.930 1.00 0.00 H new ATOM 0 HE1 HIS A 4 20.839 -1.365 6.792 1.00 0.00 H new ATOM 50 N ASN A 5 15.676 -2.840 4.728 1.00 0.00 N ATOM 51 CA ASN A 5 15.061 -3.360 5.945 1.00 0.00 C ATOM 52 C ASN A 5 13.664 -3.905 5.651 1.00 0.00 C ATOM 53 O ASN A 5 13.475 -4.678 4.712 1.00 0.00 O ATOM 54 CB ASN A 5 14.973 -2.255 7.000 1.00 0.00 C ATOM 55 CG ASN A 5 16.372 -1.828 7.429 1.00 0.00 C ATOM 56 OD1 ASN A 5 17.382 -2.625 7.215 1.00 0.00 O flip ATOM 57 ND2 ASN A 5 16.549 -0.737 7.971 1.00 0.00 N flip ATOM 0 H ASN A 5 15.220 -2.015 4.340 1.00 0.00 H new ATOM 0 HA ASN A 5 15.681 -4.173 6.324 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.431 -1.399 6.597 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.412 -2.610 7.864 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.757 -0.116 8.137 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.487 -0.454 8.254 1.00 0.00 H new ATOM 64 N HIS A 6 12.688 -3.500 6.460 1.00 0.00 N ATOM 65 CA HIS A 6 11.315 -3.956 6.276 1.00 0.00 C ATOM 66 C HIS A 6 10.578 -3.054 5.290 1.00 0.00 C ATOM 67 O HIS A 6 9.477 -3.376 4.843 1.00 0.00 O ATOM 68 CB HIS A 6 10.583 -3.956 7.619 1.00 0.00 C ATOM 69 CG HIS A 6 11.131 -5.054 8.488 1.00 0.00 C ATOM 70 ND1 HIS A 6 10.692 -6.365 8.387 1.00 0.00 N ATOM 71 CD2 HIS A 6 12.086 -5.054 9.475 1.00 0.00 C ATOM 72 CE1 HIS A 6 11.375 -7.092 9.289 1.00 0.00 C ATOM 73 NE2 HIS A 6 12.238 -6.342 9.979 1.00 0.00 N ATOM 0 H HIS A 6 12.822 -2.861 7.244 1.00 0.00 H new ATOM 0 HA HIS A 6 11.337 -4.969 5.875 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.706 -2.992 8.112 1.00 0.00 H new ATOM 0 HB3 HIS A 6 9.514 -4.100 7.463 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.635 -4.186 9.809 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.242 -8.153 9.437 1.00 0.00 H new ATOM 0 HE2 HIS A 6 12.872 -6.648 10.717 1.00 0.00 H new ATOM 81 N ALA A 7 11.193 -1.922 4.957 1.00 0.00 N ATOM 82 CA ALA A 7 10.585 -0.980 4.023 1.00 0.00 C ATOM 83 C ALA A 7 9.232 -0.502 4.543 1.00 0.00 C ATOM 84 O ALA A 7 8.714 -1.027 5.529 1.00 0.00 O ATOM 85 CB ALA A 7 10.400 -1.647 2.659 1.00 0.00 C ATOM 0 H ALA A 7 12.104 -1.637 5.317 1.00 0.00 H new ATOM 0 HA ALA A 7 11.247 -0.119 3.923 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.946 -0.939 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.370 -1.961 2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.752 -2.517 2.764 1.00 0.00 H new ATOM 91 N PRO A 8 8.658 0.477 3.897 1.00 0.00 N ATOM 92 CA PRO A 8 9.270 1.126 2.702 1.00 0.00 C ATOM 93 C PRO A 8 10.535 1.899 3.052 1.00 0.00 C ATOM 94 O PRO A 8 10.698 2.363 4.181 1.00 0.00 O ATOM 95 CB PRO A 8 8.178 2.064 2.184 1.00 0.00 C ATOM 96 CG PRO A 8 7.269 2.307 3.342 1.00 0.00 C ATOM 97 CD PRO A 8 7.360 1.074 4.240 1.00 0.00 C ATOM 0 HA PRO A 8 9.585 0.392 1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.605 2.998 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.638 1.614 1.351 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.566 3.204 3.885 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.245 2.464 3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.312 1.344 5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.540 0.381 4.051 1.00 0.00 H new HETATM 105 N DAL A 9 11.421 2.026 2.070 1.00 0.00 N HETATM 106 CA DAL A 9 12.684 2.736 2.255 1.00 0.00 C HETATM 107 CB DAL A 9 13.103 2.716 3.726 1.00 0.00 C HETATM 108 C DAL A 9 12.567 4.179 1.778 1.00 0.00 C HETATM 109 O DAL A 9 11.547 4.577 1.214 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.335 3.199 4.330 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.227 1.684 4.055 1.00 0.00 H new HETATM 0 HA DAL A 9 13.443 2.227 1.661 1.00 0.00 H new HETATM 0 H2 DAL A 9 11.009 1.952 1.140 1.00 0.00 H new ATOM 114 N MET A 10 13.620 4.955 2.008 1.00 0.00 N ATOM 115 CA MET A 10 13.632 6.354 1.598 1.00 0.00 C ATOM 116 C MET A 10 13.079 6.499 0.182 1.00 0.00 C ATOM 117 O MET A 10 11.995 7.048 -0.017 1.00 0.00 O ATOM 118 CB MET A 10 15.061 6.899 1.656 1.00 0.00 C ATOM 119 CG MET A 10 15.265 7.675 2.958 1.00 0.00 C ATOM 120 SD MET A 10 16.612 8.865 2.744 1.00 0.00 S ATOM 121 CE MET A 10 17.801 7.731 1.984 1.00 0.00 C ATOM 0 H MET A 10 14.472 4.641 2.473 1.00 0.00 H new ATOM 0 HA MET A 10 13.001 6.924 2.280 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.776 6.079 1.595 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.247 7.549 0.801 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.347 8.194 3.233 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.498 6.988 3.771 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.811 8.119 2.117 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.724 6.752 2.457 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.586 7.638 0.920 1.00 0.00 H new ATOM 131 N PRO A 11 13.799 6.016 -0.797 1.00 0.00 N ATOM 132 CA PRO A 11 13.371 6.087 -2.225 1.00 0.00 C ATOM 133 C PRO A 11 12.206 5.142 -2.521 1.00 0.00 C ATOM 134 O PRO A 11 12.361 3.919 -2.501 1.00 0.00 O ATOM 135 CB PRO A 11 14.622 5.676 -2.999 1.00 0.00 C ATOM 136 CG PRO A 11 15.409 4.829 -2.052 1.00 0.00 C ATOM 137 CD PRO A 11 15.103 5.348 -0.651 1.00 0.00 C ATOM 0 HA PRO A 11 13.007 7.078 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.362 5.121 -3.901 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.194 6.549 -3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.130 3.780 -2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.476 4.896 -2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 11 15.057 4.536 0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.870 6.041 -0.305 1.00 0.00 H new ATOM 145 N PRO A 12 11.052 5.691 -2.784 1.00 0.00 N ATOM 146 CA PRO A 12 9.824 4.895 -3.078 1.00 0.00 C ATOM 147 C PRO A 12 9.892 4.181 -4.426 1.00 0.00 C ATOM 148 O PRO A 12 9.442 4.709 -5.443 1.00 0.00 O ATOM 149 CB PRO A 12 8.703 5.938 -3.071 1.00 0.00 C ATOM 150 CG PRO A 12 9.368 7.241 -3.369 1.00 0.00 C ATOM 151 CD PRO A 12 10.795 7.138 -2.832 1.00 0.00 C ATOM 0 HA PRO A 12 9.680 4.097 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.945 5.704 -3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.200 5.966 -2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.371 7.438 -4.441 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.835 8.065 -2.895 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.505 7.648 -3.483 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.884 7.592 -1.845 1.00 0.00 H new HETATM 159 N DAL A 13 10.444 2.971 -4.423 1.00 0.00 N HETATM 160 CA DAL A 13 10.550 2.187 -5.650 1.00 0.00 C HETATM 161 CB DAL A 13 10.051 0.763 -5.399 1.00 0.00 C HETATM 162 C DAL A 13 11.989 2.140 -6.149 1.00 0.00 C HETATM 163 O DAL A 13 12.236 1.972 -7.343 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.656 0.298 -4.621 1.00 0.00 H new HETATM 0 HA DAL A 13 9.936 2.665 -6.413 1.00 0.00 H new HETATM 0 H DAL A 13 10.078 2.542 -3.573 1.00 0.00 H new ATOM 168 N TYR A 14 12.934 2.287 -5.231 1.00 0.00 N ATOM 169 CA TYR A 14 14.345 2.256 -5.595 1.00 0.00 C ATOM 170 C TYR A 14 14.701 0.912 -6.217 1.00 0.00 C ATOM 171 O TYR A 14 15.377 0.845 -7.243 1.00 0.00 O ATOM 172 CB TYR A 14 15.201 2.476 -4.352 1.00 0.00 C ATOM 173 CG TYR A 14 16.657 2.499 -4.736 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.235 3.687 -5.194 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.431 1.339 -4.628 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.588 3.717 -5.547 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.785 1.366 -4.982 1.00 0.00 C ATOM 178 CZ TYR A 14 19.364 2.556 -5.441 1.00 0.00 C ATOM 179 OH TYR A 14 20.700 2.585 -5.788 1.00 0.00 O ATOM 0 H TYR A 14 12.753 2.428 -4.237 1.00 0.00 H new ATOM 0 HA TYR A 14 14.536 3.047 -6.320 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.927 3.415 -3.871 1.00 0.00 H new ATOM 0 HB3 TYR A 14 15.018 1.682 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.636 4.582 -5.275 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.984 0.423 -4.272 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.034 4.635 -5.901 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.383 0.470 -4.901 1.00 0.00 H new ATOM 0 HH TYR A 14 21.092 1.697 -5.654 1.00 0.00 H new ATOM 189 N TRP A 15 14.239 -0.156 -5.579 1.00 0.00 N ATOM 190 CA TRP A 15 14.506 -1.506 -6.059 1.00 0.00 C ATOM 191 C TRP A 15 13.516 -1.873 -7.158 1.00 0.00 C ATOM 192 O TRP A 15 13.554 -2.977 -7.702 1.00 0.00 O ATOM 193 CB TRP A 15 14.382 -2.507 -4.904 1.00 0.00 C ATOM 194 CG TRP A 15 14.618 -1.804 -3.603 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.788 -1.790 -2.922 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.680 -1.011 -2.821 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.625 -1.035 -1.772 1.00 0.00 N ATOM 198 CE2 TRP A 15 14.342 -0.535 -1.666 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.330 -0.661 -3.003 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.688 0.260 -0.725 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.669 0.139 -2.057 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.347 0.598 -0.921 1.00 0.00 C ATOM 0 H TRP A 15 13.678 -0.114 -4.728 1.00 0.00 H new ATOM 0 HA TRP A 15 15.519 -1.542 -6.460 1.00 0.00 H new ATOM 0 HB2 TRP A 15 13.392 -2.962 -4.909 1.00 0.00 H new ATOM 0 HB3 TRP A 15 15.104 -3.314 -5.029 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.698 -2.286 -3.225 1.00 0.00 H new ATOM 0 HE1 TRP A 15 16.362 -0.869 -1.087 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.798 -1.010 -3.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 14.215 0.612 0.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.632 0.402 -2.206 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.833 1.213 -0.197 1.00 0.00 H new ATOM 213 N GLU A 16 12.622 -0.938 -7.471 1.00 0.00 N ATOM 214 CA GLU A 16 11.614 -1.165 -8.499 1.00 0.00 C ATOM 215 C GLU A 16 11.013 -2.558 -8.354 1.00 0.00 C ATOM 216 O GLU A 16 10.458 -3.109 -9.305 1.00 0.00 O ATOM 217 CB GLU A 16 12.230 -1.008 -9.892 1.00 0.00 C ATOM 218 CG GLU A 16 13.299 -2.079 -10.110 1.00 0.00 C ATOM 219 CD GLU A 16 13.890 -1.948 -11.510 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.135 -0.827 -11.925 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.087 -2.969 -12.147 1.00 0.00 O1- ATOM 0 H GLU A 16 12.576 -0.020 -7.029 1.00 0.00 H new ATOM 0 HA GLU A 16 10.824 -0.424 -8.376 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.455 -1.094 -10.654 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.670 -0.016 -9.995 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.086 -1.976 -9.363 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.864 -3.070 -9.981 1.00 0.00 H new ATOM 228 N GLY A 17 11.125 -3.121 -7.155 1.00 0.00 N ATOM 229 CA GLY A 17 10.587 -4.450 -6.891 1.00 0.00 C ATOM 230 C GLY A 17 9.508 -4.397 -5.815 1.00 0.00 C ATOM 231 O GLY A 17 8.426 -4.960 -5.979 1.00 0.00 O ATOM 0 H GLY A 17 11.581 -2.681 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.171 -4.867 -7.808 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.390 -5.115 -6.574 1.00 0.00 H new ATOM 235 N GLU A 18 9.812 -3.720 -4.713 1.00 0.00 N ATOM 236 CA GLU A 18 8.862 -3.601 -3.612 1.00 0.00 C ATOM 237 C GLU A 18 7.645 -2.785 -4.037 1.00 0.00 C ATOM 238 O GLU A 18 6.513 -3.107 -3.677 1.00 0.00 O ATOM 239 CB GLU A 18 9.533 -2.926 -2.415 1.00 0.00 C ATOM 240 CG GLU A 18 10.606 -3.852 -1.840 1.00 0.00 C ATOM 241 CD GLU A 18 11.339 -3.155 -0.699 1.00 0.00 C ATOM 242 OE1 GLU A 18 11.014 -2.011 -0.425 1.00 0.00 O ATOM 243 OE2 GLU A 18 12.212 -3.775 -0.115 1.00 0.00 O1- ATOM 0 H GLU A 18 10.703 -3.248 -4.558 1.00 0.00 H new ATOM 0 HA GLU A 18 8.535 -4.602 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.980 -1.980 -2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.790 -2.695 -1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.148 -4.773 -1.480 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.313 -4.131 -2.621 1.00 0.00 H new ATOM 250 N CYS A 19 7.888 -1.726 -4.802 1.00 0.00 N ATOM 251 CA CYS A 19 6.806 -0.867 -5.268 1.00 0.00 C ATOM 252 C CYS A 19 6.119 -1.480 -6.484 1.00 0.00 C ATOM 253 O CYS A 19 6.725 -2.329 -7.117 1.00 0.00 O ATOM 254 CB CYS A 19 7.357 0.513 -5.630 1.00 0.00 C ATOM 255 SG CYS A 19 8.832 0.320 -6.662 1.00 0.00 S ATOM 256 OXT CYS A 19 4.997 -1.091 -6.764 1.00 0.00 O ATOM 0 H CYS A 19 8.818 -1.443 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 19 6.074 -0.767 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.601 1.091 -6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.603 1.067 -4.724 1.00 0.00 H new TER 261 CYS A 19